(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal

C21H20ClN3O4S — CID 18528496

IUPAC(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
SMILESO=C/C(=C/Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C21H20ClN3O4S/c22-16-4-9-20-19(12-16)24-21(29-20)15(14-26)13-23-17-5-7-18(8-6-17)30(27,28)25-10-2-1-3-11-25/h4-9,12-14,23H,1-3,10-11H2/b15-13-
InChIKeyLAUQWTBNZSYPLT-SQFISAMPSA-N
MW445.93 g/mol
LogP4.31
Rot. Bonds6

About (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal (PubChem CID 18528496) has the molecular formula C21H20ClN3O4S and a molecular weight of 445.93 g/mol. Its IUPAC name is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal.

Molecular Properties

Compound Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
PubChem CID18528496
Molecular FormulaC21H20ClN3O4S
Molecular Weight445.93 g/mol
Exact Mass445.09
IUPAC Name(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal
SMILESO=C/C(=C/Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc(Cl)ccc2o1
InChIInChI=1S/C21H20ClN3O4S/c22-16-4-9-20-19(12-16)24-21(29-20)15(14-26)13-23-17-5-7-18(8-6-17)30(27,28)25-10-2-1-3-11-25/h4-9,12-14,23H,1-3,10-11H2/b15-13-
InChIKeyLAUQWTBNZSYPLT-SQFISAMPSA-N
XLogP4.31
TPSA92.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.93
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-[4-(2-hydroxyethylsulfonyl)anilino]prop-2-enal
CID 2247642
N-(4-bromophenyl)-4-[[(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzenesulfonamide
CID 18528497
3-(4-acetylanilino)-2-(5-chloro-1,3-benzoxazol-2-yl)prop-2-enal
CID 5243016
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(2,3-dichloroanilino)prop-2-enal
CID 98430662
methyl 2-chloro-5-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]benzoate
CID 5182519
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(1,3,5-triazatricyclo[3.3.1.13,7]decan-7-ylamino)prop-2-enal
CID 51588444
4-[[2-(5-chloro-1,3-benzoxazol-2-yl)-3-oxoprop-1-enyl]amino]-3-methoxy-N-(3-methylphenyl)benzenesulfonamide
CID 4126791
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
1-[4-(azepan-1-ylsulfonyl)phenyl]-3-(4-chlorophenyl)urea
CID 1011433
[2-[[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]methyl]-1,3-benzoxazol-5-yl]-piperidin-1-ylmethanone
CID 46344418
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-chlorobenzenesulfonamide
CID 19684562
N-[4-(azepan-1-ylsulfonyl)phenyl]-2,4-dichlorobenzamide
CID 1010211

Frequently Asked Questions

What is the IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal?
The IUPAC name of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal (CID 18528496) is (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal.
What is the SMILES notation for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal?
The canonical SMILES for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal is O=C/C(=C/Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1nc2cc(Cl)ccc2o1.
What is the InChIKey of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal?
The InChIKey is LAUQWTBNZSYPLT-SQFISAMPSA-N. The full InChI is InChI=1S/C21H20ClN3O4S/c22-16-4-9-20-19(12-16)24-21(29-20)15(14-26)13-23-17-5-7-18(8-6-17)30(27,28)25-10-2-1-3-11-25/h4-9,12-14,23H,1-3,10-11H2/b15-13-.
What are the key properties of (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal?
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal has a molecular weight of 445.93 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-piperidin-1-ylsulfonylanilino)prop-2-enal is sourced from PubChem (CID 18528496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).